methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate

C14H20O4 — CID 106946104

IUPACmethyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C2(O)CCCC(C)(C)C2)o1
InChIInChI=1S/C14H20O4/c1-13(2)7-4-8-14(16,9-13)11-6-5-10(18-11)12(15)17-3/h5-6,16H,4,7-9H2,1-3H3
InChIKeyRKVCMIYASMJRPK-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.85
Rot. Bonds2

About methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate

methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate (PubChem CID 106946104) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate
PubChem CID106946104
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C2(O)CCCC(C)(C)C2)o1
InChIInChI=1S/C14H20O4/c1-13(2)7-4-8-14(16,9-13)11-6-5-10(18-11)12(15)17-3/h5-6,16H,4,7-9H2,1-3H3
InChIKeyRKVCMIYASMJRPK-UHFFFAOYSA-N
XLogP2.85
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate
CID 106946163
methyl 5-(1-hydroxy-3-methylcyclobutyl)furan-2-carboxylate
CID 106946497
methyl 5-(1-hydroxy-4-methoxycyclohexyl)furan-2-carboxylate
CID 106946391
methyl 5-[1-(4,4-dimethylazepan-1-yl)ethyl]furan-2-carboxylate
CID 79006384
methyl 5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]furan-2-carboxylate
CID 65117203
methyl 5-[1-hydroxy-1-(1-methylcyclopropyl)ethyl]furan-2-carboxylate
CID 106946238
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
methyl 5-[(2-cyclopropylpropylamino)methyl]furan-2-carboxylate
CID 115905012
methyl 5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylate
CID 112684787
methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate
CID 107405158

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate (CID 106946104) is methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate is COC(=O)c1ccc(C2(O)CCCC(C)(C)C2)o1.
What is the InChIKey of methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate?
The InChIKey is RKVCMIYASMJRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-13(2)7-4-8-14(16,9-13)11-6-5-10(18-11)12(15)17-3/h5-6,16H,4,7-9H2,1-3H3.
What are the key properties of methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate?
methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-hydroxy-3,3-dimethylcyclohexyl)furan-2-carboxylate is sourced from PubChem (CID 106946104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).